Information card for entry 1514679

Structure parameters

• Formula: C13 H13 Cl3 I N O2
• Calculated formula: C13 H13 Cl3 I N O2
• SMILES: c1c(cccc1[C@@]1(CCOC(=N1)C(Cl)(Cl)Cl)CI)OC
• Title of publication: Chiral β-Iodoamines by Urea-Catalyzed Iodocyclization of Trichloroacetimidates.
• Authors of publication: Brindle, Cheyenne S.; Yeung, Charles S.; Jacobsen, Eric N.
• Journal of publication: Chemical sciences journal
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2100
• a: 25.646 ± 0.003 Å
• b: 6.3769 ± 0.0007 Å
• c: 10.8278 ± 0.0011 Å
• α: 90°
• β: 112.766 ± 0.001°
• γ: 90°
• Cell volume: 1632.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No